About 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one
1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one (PubChem CID 171635899) has the molecular formula C27H28FN3O2
and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one.
Molecular Properties
| Compound Name | 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one |
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| PubChem CID | 171635899 |
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| Molecular Formula | C27H28FN3O2 |
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| Molecular Weight | 445.54 g/mol |
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| Exact Mass | 445.22 |
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| IUPAC Name | 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one |
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| SMILES | C=C(/C=C\N(C)C)Nc1cc(Oc2cccc(C(=O)CCc3cccc(F)c3)c2C)ccn1 |
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| InChI | InChI=1S/C27H28FN3O2/c1-19(14-16-31(3)4)30-27-18-23(13-15-29-27)33-26-10-6-9-24(20(26)2)25(32)12-11-21-7-5-8-22(28)17-21/h5-10,13-18H,1,11-12H2,2-4H3,(H,29,30)/b16-14- |
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| InChIKey | UIXSHAGZDYCAAQ-PEZBUJJGSA-N |
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| XLogP | 6.14 |
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| TPSA | 54.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 445.54 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Analyze 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one (CID 171635899) is 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one is C=C(/C=C\N(C)C)Nc1cc(Oc2cccc(C(=O)CCc3cccc(F)c3)c2C)ccn1.
What is the InChIKey of 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one?
The InChIKey is UIXSHAGZDYCAAQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-19(14-16-31(3)4)30-27-18-23(13-15-29-27)33-26-10-6-9-24(20(26)2)25(32)12-11-21-7-5-8-22(28)17-21/h5-10,13-18H,1,11-12H2,2-4H3,(H,29,30)/b16-14-.
What are the key properties of 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one?
1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one has a molecular weight of 445.54 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 171635899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).